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50784-07-1 molecular structure
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1-(prop-2-en-1-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

ChemBase ID: 91722
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
o1c(=O)n(c2c(cccc2)c1=O)CC=C
Canonical SMILES:
C=CCn1c(=O)oc(=O)c2c1cccc2
InChI:
InChI=1S/C11H9NO3/c1-2-7-12-9-6-4-3-5-8(9)10(13)15-11(12)14/h2-6H,1,7H2
InChIKey:
LPYKDXKUIKQFQI-UHFFFAOYSA-N

Cite this record

CBID:91722 http://www.chembase.cn/molecule-91722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(prop-2-en-1-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC Traditional name
1-(prop-2-en-1-yl)-3,1-benzoxazine-2,4-dione
Synonyms
N-Allylisatoic anhydride 98%
1-allyl-1,4-dihydro-2H-3,1-benzoxazine-2,4-dione
CAS Number
50784-07-1
MDL Number
MFCD00052602
PubChem SID
162078421
PubChem CID
735787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.071424  LogD (pH = 7.4) 2.071424 
Log P 2.071424  Molar Refractivity 54.1049 cm3
Polarizability 20.515686 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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